MMsINC Database Search


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MMsINC code: MMs03945028

Type: Ionized
Formula: C₁₄H₁₉N₂O+

SMILES:

OC1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2O/c17-12-5-7-16(8-6-12)10-11-9-15-14-4-2-1-3-13(11)14/h1-4,9,12,15,17H,5-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7893 kcal/mol

Physical Properties
Molecular Weight: 231.319 g/mol	logS: -1.87168	SlogP: 0.9739	Reactive groups: 0

Topological Properties
Globularity: 0.145382	Sterimol/B1: 2.56848	Sterimol/B2: 3.5135	Sterimol/B3: 3.79552
Sterimol/B4: 6.77925	Sterimol/L: 13.215

Surface and Volume Properties
Accessible surface: 454.474	Positive charged surface: 324.504	Negative charged surface: 125.845	Volume: 241
Hydrophobic surface: 346.902	Hydrophilic surface: 107.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03945027
TIMTEC-ZINC00042896